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First-principles studies of spin-orbit and Dzyaloshinskii-Moriya interactions in the {Cu3} single-molecule magnet
Linnaeus University, Faculty of Science and Engineering, School of Computer Science, Physics and Mathematics. (Condensed Matter Theory)
Linnaeus University, Faculty of Science and Engineering, School of Computer Science, Physics and Mathematics. (Condensed Matter Theory)
Linnaeus University, Faculty of Science and Engineering, School of Computer Science, Physics and Mathematics. (Condensed Matter Theory)ORCID iD: 0000-0003-4489-7561
US Department of Energy SC22.1, Washington DC 20585-1290.
2012 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 85, no 8, 085427-1-085427-10 p.Article in journal (Refereed) Published
Abstract [en]

Frustrated triangular molecule magnets such as {Cu3} are characterized by two degenerate S = 1/2 ground states with opposite chirality. Recently, it has been proposed theoretically [M. Trif et al., Phys. Rev. Lett. 101, 217201 (2008)] and verified by ab initio calculations [M. F. Islam et al., Phys. Rev. B 82, 155446 (2010)] that an external electric field can efficiently couple these two chiral spin states, even in the absence of spin-orbit interaction (SOI). The SOI is, nevertheless, important since it introduces a splitting in the ground-state manifold via the Dzyaloshinskii-Moriya (DM) interaction. In this paper, we present a theoretical study of the effect of the SOI on the chiral states within spin-density functional theory. We employ a recently introduced Hubbard-model approach to elucidate the connection between the SOI and the Dzyaloshinskii-Moriya interaction. This allows us to express the Dzyaloshinskii-Moriya interaction constant D in terms of the microscopic Hubbard-model parameters, which we calculate from first principles. The small splitting that we find for the {Cu3} chiral state energies (≈ 0.02 meV) is consistent with experimental results. The one-band Hubbard-model approach adopted and analyzed here also yields a better estimate of the isotropic exchange constant than the ones obtained by comparing total energies of different spin configurations. The method used here for calculating the DM interaction unmasks its simple fundamental origin, which is the off-diagonal spin-orbit interaction between the generally multireference vacuum state and single-electron excitations out of those states.

Place, publisher, year, edition, pages
2012. Vol. 85, no 8, 085427-1-085427-10 p.
National Category
Condensed Matter Physics
Research subject
Natural Science, Physics
Identifiers
URN: urn:nbn:se:lnu:diva-18060DOI: 10.1103/PhysRevB.85.085427OAI: oai:DiVA.org:lnu-18060DiVA: diva2:510968
Funder
Swedish Research Council, 621-2007-5019 and 621-2010-3761
Available from: 2012-03-19 Created: 2012-03-19 Last updated: 2016-11-01Bibliographically approved

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Nossa, JavierIslam, FhokrulCanali, Carlo M.
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